Geometry & MOs

Info

ID:	174268
PubChem CID:	75746046
Reduced:	SN3O4C22H26 (1)
Stoich.:	AB3C4D22E26 (1)
Weight, g/mol:	466.261377
ΔH_f, kcal/mol:	-86.21
Dipole, Da:	6.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752497
Charge, e:	0

Chem-info

IUPAC name:

1-[3-(4-ethoxycyclohexyl)oxy-2-hydroxypropyl]sulfanyl-4-propyl-5a,6,7,8,9,9a-hexahydro-[1,2,4]triazolo[4,3-a]quinazolin-5-one

Drug info:

PubChemData

Smile

COC(=O)C1=CC=C(C=C1)N2C(=O)CC(C2=O)N3CC[NH+](CC3)CCC4=CC=CS4

DOS

IR

Vibrations